HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.205 | 7.856 | 9.999 | 101.55 | 92.51 | 103.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.239 | 7.807 | 9.903 | 102.34 | 90.44 | 102.16 | -353.007 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.219 | 7.856 | 9.627 | 102.80 | 96.78 | 103.33 | -40322.952 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 7.208 | 7.866 | 10.009 | 101.60 | 92.52 | 103.23 | -351.834 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.243 | 7.382 | 10.335 | 81.54 | 87.14 | 79.98 | -353.010 eV | 6.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.251 | 7.817 | 9.632 | 102.69 | 96.86 | 102.96 | -40322.948 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.324 | 7.501 | 10.275 | 99.38 | 90.76 | 99.48 | -351.654 eV | 2.20% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.